FMO DATABASE

FMODB ID: LNG69

Calculation Name: 1O8M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O8M

Chain ID: A

ChEMBL ID:

UniProt ID: P11073

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	350
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5419594.022463
FMO2-HF: Nuclear repulsion	5287980.890784
FMO2-HF: Total energy	-131613.131679
FMO2-MP2: Total energy	-132000.159213

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:ALA)

Summations of interaction energy for fragment #1(A:1:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.867	0.344	0.23	-2.222	-2.219	0.005

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ASP	-1	-0.930	-0.959	2.534	-3.537	0.400	0.229	-2.137	-2.030	0.005
4	A	4	THR	0	0.038	0.007	4.409	-0.323	-0.289	-0.001	-0.009	-0.024	0.000
5	A	5	GLY	0	0.059	0.036	7.491	0.306	0.306	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.004	-0.028	9.674	0.211	0.211	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.010	-0.006	10.708	-0.070	-0.070	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.046	0.012	11.277	0.031	0.031	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.015	0.028	7.326	-0.163	-0.163	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.049	-0.070	7.122	0.173	0.173	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.024	0.018	3.723	-1.082	-0.934	0.003	-0.072	-0.079	0.000
12	A	12	GLY	0	-0.025	-0.012	4.979	0.513	0.605	-0.001	-0.004	-0.086	0.000
13	A	13	GLY	0	0.018	-0.005	8.519	0.166	0.166	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.088	-0.041	5.136	0.118	0.118	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.015	0.007	5.390	0.064	0.064	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.002	-0.018	7.835	0.202	0.202	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.006	-0.007	10.822	-0.103	-0.103	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.026	0.014	10.647	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.020	-0.006	12.731	0.061	0.061	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.000	-0.007	13.930	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.900	0.949	15.826	0.087	0.087	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.028	0.016	18.005	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.027	-0.004	20.567	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.037	-0.027	22.482	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.036	0.007	25.281	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	MET	0	0.035	0.021	25.077	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.025	0.002	25.684	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.829	-0.894	24.481	-0.098	-0.098	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.013	-0.008	20.398	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.000	0.005	22.537	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.046	0.013	24.929	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.056	-0.028	19.828	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.004	0.002	19.490	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.894	-0.953	21.609	-0.124	-0.124	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.039	-0.019	23.756	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.007	0.011	19.255	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.863	0.911	20.930	0.185	0.185	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.060	-0.023	23.369	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.777	-0.895	24.257	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.024	-0.023	25.542	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.042	-0.016	27.213	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.002	0.013	28.899	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.914	0.954	29.320	0.027	0.027	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.919	0.969	26.617	0.105	0.105	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.005	0.018	22.405	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.968	0.975	23.222	0.147	0.147	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.005	0.004	20.587	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.023	0.017	19.070	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.034	-0.029	20.283	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.028	-0.017	16.910	0.022	0.022	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.028	0.023	11.851	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.007	-0.006	13.437	0.068	0.068	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.031	0.023	10.344	-0.113	-0.113	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.008	-0.005	13.044	0.082	0.082	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.021	0.014	15.547	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.042	-0.054	16.989	0.037	0.037	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.003	-0.025	19.996	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.031	0.032	22.622	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.021	-0.022	24.894	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.759	-0.863	27.544	-0.131	-0.131	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.765	-0.876	29.169	-0.123	-0.123	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.057	-0.018	31.373	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.001	0.004	31.877	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.004	0.003	28.219	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.026	-0.030	32.734	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.015	0.001	35.551	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.017	-0.008	34.764	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.026	-0.021	35.007	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.039	-0.010	36.806	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.036	-0.022	39.752	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.077	0.028	37.400	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.083	-0.035	39.086	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.004	0.009	41.057	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.011	-0.006	34.583	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.040	0.030	37.451	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.013	-0.005	38.500	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.830	0.930	37.511	0.099	0.099	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.896	-0.944	36.203	-0.100	-0.100	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.028	-0.007	31.916	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.804	0.881	29.967	0.139	0.139	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.051	0.012	26.607	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.046	-0.002	22.074	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.904	-0.954	23.527	-0.207	-0.207	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.027	-0.015	17.664	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.932	0.969	21.245	0.146	0.146	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.934	-0.969	21.881	-0.158	-0.158	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.067	-0.038	15.748	0.034	0.034	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.008	-0.024	16.346	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.843	0.950	15.000	0.142	0.142	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.069	0.062	11.444	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.028	-0.036	12.041	0.119	0.119	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.037	0.029	8.605	-0.151	-0.151	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.030	-0.002	11.752	0.123	0.123	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.025	0.009	11.569	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.052	0.039	14.557	0.067	0.067	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.011	0.016	17.077	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	ASN	0	0.002	-0.001	18.183	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.022	0.011	20.756	0.018	0.018	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.062	-0.025	20.821	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.018	-0.044	23.539	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.017	0.022	24.089	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.042	-0.026	25.890	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.020	-0.031	23.072	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.064	0.029	24.605	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.061	-0.025	18.830	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	TRP	0	-0.019	-0.020	22.114	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.001	0.002	17.081	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.985	0.986	20.939	0.198	0.198	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.933	0.965	22.348	0.218	0.218	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.013	-0.001	17.830	0.032	0.032	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.006	-0.013	14.897	0.036	0.036	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.860	-0.879	10.322	-1.006	-1.006	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.018	0.009	11.970	0.046	0.046	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.001	0.009	7.906	-0.062	-0.062	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.002	0.002	11.350	0.129	0.129	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.020	-0.042	8.753	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.014	-0.005	13.814	0.071	0.071	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.014	0.014	16.446	0.062	0.062	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.927	0.971	19.268	0.152	0.152	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.004	-0.009	21.077	0.015	0.015	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.072	0.022	24.752	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.029	-0.023	28.326	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.001	0.018	26.862	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.036	-0.005	31.221	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.054	0.016	33.057	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.010	0.008	34.002	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.017	-0.016	35.058	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.873	0.930	35.860	0.107	0.107	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.853	-0.923	31.200	-0.156	-0.156	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.018	-0.001	30.504	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.825	-0.916	26.196	-0.220	-0.220	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.083	-0.041	24.471	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.005	0.000	18.698	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.869	0.963	22.342	0.227	0.227	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.018	-0.013	18.443	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.867	-0.947	21.130	-0.223	-0.223	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.871	-0.926	22.832	-0.239	-0.239	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.039	-0.042	18.136	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.028	-0.006	16.340	-0.033	-0.033	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.032	0.009	11.511	-0.069	-0.069	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.005	0.019	12.344	-0.087	-0.087	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.034	-0.034	6.297	-0.095	-0.095	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.020	0.009	12.117	0.025	0.025	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.715	-0.844	11.284	-0.882	-0.882	0.000	0.000	0.000	0.000
145	A	145	HIS	1	0.780	0.881	12.116	0.630	0.630	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.025	0.029	15.357	0.056	0.056	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.854	-0.916	18.455	-0.179	-0.179	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.036	-0.016	20.756	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.004	-0.022	24.330	0.009	0.009	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.020	0.013	28.012	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.003	0.017	31.619	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.077	-0.032	33.842	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.011	-0.014	35.288	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.797	-0.868	38.182	-0.119	-0.119	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.877	-0.945	43.178	-0.077	-0.077	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.026	-0.016	46.296	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.050	-0.017	41.169	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.023	0.000	41.517	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.892	-0.944	40.854	-0.107	-0.107	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.125	-0.058	42.422	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.897	-0.964	37.412	-0.132	-0.132	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.006	-0.008	36.964	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.030	-0.012	37.314	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.002	-0.022	32.605	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.892	-0.926	30.322	-0.168	-0.168	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.053	-0.022	28.008	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.062	-0.026	24.528	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.016	-0.034	19.992	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.792	-0.878	23.130	-0.229	-0.229	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.026	-0.011	19.917	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.902	0.953	23.366	0.234	0.234	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.088	0.047	24.295	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.001	-0.017	23.291	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.035	-0.015	19.747	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.035	-0.049	18.911	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.016	0.027	13.805	0.038	0.038	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.025	0.015	15.043	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.018	-0.010	11.039	0.118	0.118	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.021	0.017	14.018	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.004	-0.029	12.541	0.009	0.009	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.028	0.035	12.498	0.024	0.024	0.000	0.000	0.000	0.000
182	A	183	ASN	0	0.011	0.020	16.230	0.025	0.025	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.016	-0.003	18.877	0.025	0.025	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.004	-0.002	21.675	0.005	0.005	0.000	0.000	0.000	0.000
185	A	186	HIS	1	0.840	0.886	24.700	0.188	0.188	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.036	0.035	28.338	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.003	-0.006	27.658	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.946	0.972	30.889	0.117	0.117	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.852	0.930	31.469	0.153	0.153	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.032	0.010	25.334	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.057	0.024	25.783	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.094	-0.058	26.859	0.012	0.012	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.774	-0.887	23.907	-0.316	-0.316	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.061	0.022	25.559	0.014	0.014	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.086	-0.065	28.033	0.013	0.013	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.021	-0.025	30.866	0.010	0.010	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.008	-0.013	32.464	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.043	0.023	33.992	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.811	-0.860	28.383	-0.219	-0.219	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.006	-0.008	28.843	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.009	0.001	25.671	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.781	0.902	21.064	0.257	0.257	0.000	0.000	0.000	0.000
203	A	204	ASN	0	0.006	0.012	17.846	0.047	0.047	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.019	0.006	17.472	-0.065	-0.065	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.016	0.002	14.266	0.026	0.026	0.000	0.000	0.000	0.000
206	A	207	TYR	0	0.037	0.019	16.307	-0.052	-0.052	0.000	0.000	0.000	0.000
207	A	208	HIS	1	0.826	0.869	11.301	0.773	0.773	0.000	0.000	0.000	0.000
208	A	209	HIS	0	0.060	0.064	14.508	-0.097	-0.097	0.000	0.000	0.000	0.000
209	A	210	ASN	0	0.015	0.013	17.836	-0.022	-0.022	0.000	0.000	0.000	0.000
210	A	211	TYR	0	-0.024	-0.014	20.095	0.029	0.029	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.019	0.001	22.544	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	213	ASN	0	0.012	-0.004	26.137	0.017	0.017	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.840	-0.917	29.406	-0.128	-0.128	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.008	0.000	28.197	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.001	0.025	31.597	0.011	0.011	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.016	-0.021	32.428	0.005	0.005	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.913	0.971	29.358	0.158	0.158	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.001	0.043	26.231	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	220	PRO	0	0.060	0.020	23.825	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.062	-0.037	26.397	0.020	0.020	0.000	0.000	0.000	0.000
221	A	222	GLN	0	0.002	-0.020	25.484	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.823	0.918	27.714	0.187	0.187	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.084	0.034	28.020	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.030	0.014	24.601	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.071	-0.019	20.698	0.019	0.019	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.051	0.027	20.892	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	228	HIS	0	-0.023	0.031	16.828	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.006	-0.001	18.786	-0.041	-0.041	0.000	0.000	0.000	0.000
229	A	230	TYR	0	-0.015	-0.028	12.793	0.044	0.044	0.000	0.000	0.000	0.000
230	A	231	ASN	0	-0.024	-0.024	17.872	-0.045	-0.045	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.005	0.008	19.994	-0.039	-0.039	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.016	-0.002	21.833	0.023	0.023	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.006	-0.010	23.898	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.020	-0.020	27.727	0.015	0.015	0.000	0.000	0.000	0.000
235	A	236	ASN	0	-0.029	-0.027	30.817	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.011	0.025	29.382	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	238	THR	0	0.048	-0.022	33.347	0.005	0.005	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.010	0.018	35.319	0.007	0.007	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.101	-0.058	34.412	0.005	0.005	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.028	0.008	30.417	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.049	-0.011	24.849	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	243	ASN	0	0.000	0.000	28.856	0.017	0.017	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.020	0.028	28.198	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.892	0.960	30.432	0.155	0.155	0.000	0.000	0.000	0.000
245	A	246	GLN	0	-0.020	-0.018	31.117	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.031	-0.019	31.737	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.058	0.049	28.360	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	249	GLN	0	-0.062	-0.029	25.969	0.007	0.007	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.038	0.015	24.360	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.021	0.008	20.328	0.023	0.023	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.003	-0.012	22.447	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.801	-0.901	20.150	-0.200	-0.200	0.000	0.000	0.000	0.000
253	A	254	ASN	0	-0.009	-0.004	21.423	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.031	-0.010	22.520	-0.033	-0.033	0.000	0.000	0.000	0.000
255	A	256	TRP	0	-0.010	-0.023	24.428	0.016	0.016	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.016	-0.019	27.263	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.837	-0.927	30.077	-0.097	-0.097	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.912	0.955	33.062	0.088	0.088	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.014	0.016	32.771	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.038	0.021	34.862	0.007	0.007	0.000	0.000	0.000	0.000
261	A	262	ASN	0	-0.026	-0.026	35.528	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	PRO	0	0.000	0.011	31.414	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	264	VAL	0	0.038	0.022	29.514	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.018	-0.017	31.902	0.012	0.012	0.000	0.000	0.000	0.000
265	A	266	SER	0	0.026	0.000	32.855	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.826	0.892	35.135	0.117	0.117	0.000	0.000	0.000	0.000
267	A	268	TYR	0	0.003	-0.017	36.292	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.830	-0.901	36.272	-0.126	-0.126	0.000	0.000	0.000	0.000
269	A	270	GLY	0	-0.043	-0.029	39.699	0.005	0.005	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.924	0.955	39.911	0.097	0.097	0.000	0.000	0.000	0.000
271	A	272	ASN	0	-0.030	-0.003	36.203	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	273	PHE	0	0.013	0.007	35.474	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.009	0.021	31.666	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.065	-0.025	30.239	0.007	0.007	0.000	0.000	0.000	0.000
275	A	276	TRP	0	0.035	-0.002	28.286	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.012	0.006	26.152	0.013	0.013	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.011	-0.003	26.685	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.922	0.952	22.390	0.170	0.170	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.076	0.038	25.396	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	281	ASN	0	-0.024	-0.005	26.065	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	282	ASN	0	0.034	0.018	27.621	0.001	0.001	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.035	0.013	30.118	0.009	0.009	0.000	0.000	0.000	0.000
283	A	284	THR	0	-0.084	-0.049	31.484	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.932	0.966	33.576	0.072	0.072	0.000	0.000	0.000	0.000
285	A	286	PRO	0	0.093	0.032	37.071	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.027	-0.005	39.403	0.001	0.001	0.000	0.000	0.000	0.000
287	A	288	ASP	-1	-0.800	-0.913	35.846	-0.079	-0.079	0.000	0.000	0.000	0.000
288	A	289	PHE	0	-0.028	-0.005	35.655	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.004	-0.001	38.685	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	THR	0	0.016	0.010	37.428	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	TYR	0	0.014	0.012	33.980	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.038	-0.014	36.186	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	294	ILE	0	-0.030	0.002	33.988	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.004	-0.002	37.621	0.007	0.007	0.000	0.000	0.000	0.000
295	A	296	TRP	0	0.018	0.010	34.751	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	297	THR	0	0.014	0.015	40.608	0.003	0.003	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.043	0.033	41.672	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.866	-0.956	41.672	-0.098	-0.098	0.000	0.000	0.000	0.000
299	A	300	THR	0	-0.033	-0.015	43.814	0.003	0.003	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.923	0.980	42.898	0.092	0.092	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.018	0.004	43.498	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	303	TYR	0	0.010	-0.005	39.709	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	304	VAL	0	0.025	0.021	37.030	0.005	0.005	0.000	0.000	0.000	0.000
304	A	305	ASN	0	0.045	0.026	36.886	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.023	0.019	33.750	0.003	0.003	0.000	0.000	0.000	0.000
306	A	307	ASP	-1	-0.887	-0.956	35.818	-0.087	-0.087	0.000	0.000	0.000	0.000
307	A	308	SER	0	0.000	-0.004	38.545	0.005	0.005	0.000	0.000	0.000	0.000
308	A	309	TRP	0	-0.082	-0.052	30.092	0.001	0.001	0.000	0.000	0.000	0.000
309	A	310	THR	0	0.003	0.008	34.573	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	SER	0	0.000	-0.012	30.846	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.008	-0.001	32.356	0.005	0.005	0.000	0.000	0.000	0.000
312	A	313	GLY	0	0.041	0.012	31.668	0.003	0.003	0.000	0.000	0.000	0.000
313	A	314	THR	0	-0.045	-0.015	28.621	0.000	0.000	0.000	0.000	0.000	0.000
314	A	315	PHE	0	0.038	0.004	20.103	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	316	PRO	0	-0.016	0.013	22.067	0.013	0.013	0.000	0.000	0.000	0.000
316	A	317	THR	0	0.007	-0.014	18.680	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	318	VAL	0	-0.022	-0.002	15.179	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	319	ALA	0	-0.029	-0.008	13.973	0.010	0.010	0.000	0.000	0.000	0.000
319	A	320	TYR	0	-0.002	-0.024	10.267	0.021	0.021	0.000	0.000	0.000	0.000
320	A	321	ASN	0	0.002	-0.005	9.913	0.101	0.101	0.000	0.000	0.000	0.000
321	A	322	TYR	0	-0.033	-0.046	10.251	-0.115	-0.115	0.000	0.000	0.000	0.000
322	A	323	SER	0	-0.001	-0.004	12.399	0.070	0.070	0.000	0.000	0.000	0.000
323	A	324	PRO	0	-0.036	0.007	14.733	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	325	VAL	0	0.019	0.014	17.478	0.038	0.038	0.000	0.000	0.000	0.000
325	A	326	SER	0	0.023	-0.003	19.800	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	327	ALA	0	0.083	0.027	23.289	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	328	GLN	0	-0.038	-0.035	25.162	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	352	CYS	0	-0.049	0.016	20.518	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	330	VAL	0	-0.023	0.008	20.935	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	331	LYS	1	0.936	0.971	23.119	0.108	0.108	0.000	0.000	0.000	0.000
331	A	332	ASP	-1	-0.890	-0.936	26.027	-0.090	-0.090	0.000	0.000	0.000	0.000
332	A	333	LYS	1	0.891	0.925	21.668	0.089	0.089	0.000	0.000	0.000	0.000
333	A	334	LEU	0	-0.041	0.001	18.876	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	335	PRO	0	0.001	-0.009	21.099	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	336	GLY	0	-0.010	0.005	21.917	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	TYR	0	-0.038	-0.027	15.948	0.010	0.010	0.000	0.000	0.000	0.000
337	A	338	ALA	0	-0.011	-0.002	16.825	-0.050	-0.050	0.000	0.000	0.000	0.000
338	A	339	GLY	0	-0.039	-0.024	18.098	0.045	0.045	0.000	0.000	0.000	0.000
339	A	340	VAL	0	0.002	0.005	17.629	-0.032	-0.032	0.000	0.000	0.000	0.000
340	A	341	GLY	0	-0.013	-0.007	18.506	0.027	0.027	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.835	0.932	16.649	0.243	0.243	0.000	0.000	0.000	0.000
342	A	343	ASN	0	-0.029	-0.025	14.598	0.008	0.008	0.000	0.000	0.000	0.000
343	A	344	LEU	0	0.010	0.006	9.935	0.018	0.018	0.000	0.000	0.000	0.000
344	A	345	ALA	0	0.013	0.027	11.286	-0.070	-0.070	0.000	0.000	0.000	0.000
345	A	346	THR	0	0.004	-0.018	10.214	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.025	-0.013	13.339	0.069	0.069	0.000	0.000	0.000	0.000
347	A	348	THR	0	0.040	0.019	13.429	-0.010	-0.010	0.000	0.000	0.000	0.000
348	A	349	SER	0	0.057	-0.012	16.035	0.014	0.014	0.000	0.000	0.000	0.000
349	A	350	THR	0	0.002	0.003	17.542	0.004	0.004	0.000	0.000	0.000	0.000
350	A	351	ALA	0	-0.010	0.014	18.809	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ALA)